Single-atom catalysts (SACs), with their excellent metal atom utilization and unique physicochemical properties, hold promise for broad applications, especially in heterogeneous catalysis and energy ...

The properties of equivalent orbitals, as defined in previous parts, are examined in more detail. It is shown that the character of an equivalent set can be deduced knowing the symmetry group of a ...

The disagreements between calculations of the benzene energy states by the method of antisymmetric molecular orbitals (A.S.M.O.) and by the augmented valence-bond theory given in previous papers ...

Molecular Geometry: If you are looking for the topic of molecular geometry, well you have come to the right place. Molecular geometry is an important topic for students. If students understand it well ...

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: ...

Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...

Single-atom catalysts (SACs) comprise individual metal atoms—such as palladium (Pd), or platinum (Pt)—anchored on a high-surface-area solid support, which both isolates the metal and influences its ...